3-bromo-4-[ethyl(furan-2-ylmethyl)amino]benzonitrile

C14H13BrN2O — CID 82796951

IUPAC3-bromo-4-[ethyl(furan-2-ylmethyl)amino]benzonitrile
SMILESCCN(Cc1ccco1)c1ccc(C#N)cc1Br
InChIInChI=1S/C14H13BrN2O/c1-2-17(10-12-4-3-7-18-12)14-6-5-11(9-16)8-13(14)15/h3-8H,2,10H2,1H3
InChIKeyUTDRVSRCEVZGAZ-UHFFFAOYSA-N
MW305.18 g/mol
LogP3.94
Rot. Bonds4

About 3-bromo-4-[ethyl(furan-2-ylmethyl)amino]benzonitrile

3-bromo-4-[ethyl(furan-2-ylmethyl)amino]benzonitrile (PubChem CID 82796951) has the molecular formula C14H13BrN2O and a molecular weight of 305.18 g/mol. Its IUPAC name is 3-bromo-4-[ethyl(furan-2-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[ethyl(furan-2-ylmethyl)amino]benzonitrile
PubChem CID82796951
Molecular FormulaC14H13BrN2O
Molecular Weight305.18 g/mol
Exact Mass304.02
IUPAC Name3-bromo-4-[ethyl(furan-2-ylmethyl)amino]benzonitrile
SMILESCCN(Cc1ccco1)c1ccc(C#N)cc1Br
InChIInChI=1S/C14H13BrN2O/c1-2-17(10-12-4-3-7-18-12)14-6-5-11(9-16)8-13(14)15/h3-8H,2,10H2,1H3
InChIKeyUTDRVSRCEVZGAZ-UHFFFAOYSA-N
XLogP3.94
TPSA40.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-3-[ethyl(furan-2-ylmethyl)amino]benzonitrile
CID 104711640
3-bromo-4-[ethyl(thiophen-2-ylmethyl)amino]benzonitrile
CID 82797609
(1S)-1-[3-bromo-4-[ethyl(furan-2-ylmethyl)amino]phenyl]ethanol
CID 78940037
4-[furan-2-ylmethyl(methyl)amino]-3-methylbenzonitrile
CID 54934467
3-fluoro-4-[furan-2-ylmethyl(methyl)amino]benzonitrile
CID 43657349
4-[(2-aminophenyl)methyl-propylamino]-3-bromobenzonitrile
CID 82788895
3-bromo-4-[ethyl(methyl)amino]benzonitrile
CID 82797491
4-[[ethyl(furan-2-ylmethyl)amino]methyl]-3-methylbenzonitrile
CID 114481043
3-bromo-4-[ethyl(propan-2-yl)amino]benzonitrile
CID 82797725
5-bromo-2-[ethyl(furan-2-ylmethyl)amino]benzenecarbothioamide
CID 114891439
methyl 3-(2-bromo-4-cyano-N-ethylanilino)propanoate
CID 82801369
3-bromo-4-[prop-2-enyl(propyl)amino]benzonitrile
CID 82798048

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[ethyl(furan-2-ylmethyl)amino]benzonitrile?
The IUPAC name of 3-bromo-4-[ethyl(furan-2-ylmethyl)amino]benzonitrile (CID 82796951) is 3-bromo-4-[ethyl(furan-2-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[ethyl(furan-2-ylmethyl)amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[ethyl(furan-2-ylmethyl)amino]benzonitrile is CCN(Cc1ccco1)c1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[ethyl(furan-2-ylmethyl)amino]benzonitrile?
The InChIKey is UTDRVSRCEVZGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O/c1-2-17(10-12-4-3-7-18-12)14-6-5-11(9-16)8-13(14)15/h3-8H,2,10H2,1H3.
What are the key properties of 3-bromo-4-[ethyl(furan-2-ylmethyl)amino]benzonitrile?
3-bromo-4-[ethyl(furan-2-ylmethyl)amino]benzonitrile has a molecular weight of 305.18 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[ethyl(furan-2-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 82796951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).